ipconazole_RSR_CONF242_octanol

Title:	ipconazole_RSR_CONF242_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208172
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C18H24ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
ipconazole_RSR_CONF242_octanol
Cl	5.490723	2.728304	-1.263776
O	-2.446094	0.396868	1.864567
N	-0.886275	-2.700894	0.609530
N	0.446014	-2.699795	0.516059
N	-0.422879	-4.289202	-0.797070
C	-1.841253	-0.375379	0.848930
C	-2.779829	-0.411328	-0.375071
C	-0.584877	0.319421	0.293422
C	-2.375500	0.802327	-1.248541
C	-1.171469	1.445259	-0.551444
C	-4.283944	-0.566182	-0.082019
C	-1.588925	-1.767654	1.458453
C	0.430893	0.762300	1.345597
C	-5.016296	0.725910	0.277423
C	-4.978900	-1.220826	-1.274618
C	1.701067	1.264056	0.718808
C	-1.388826	-3.654916	-0.177502
C	2.643741	0.364861	0.223276
C	1.957499	2.624696	0.584402
C	3.808554	0.803586	-0.386086
C	3.117215	3.084645	-0.024168
C	0.678060	-3.663208	-0.339135
C	4.035087	2.166369	-0.505375
H	-2.487845	-1.307156	-0.933456
H	-0.087282	-0.384748	-0.382065
H	-3.186864	1.518079	-1.378799
H	-2.100641	0.465494	-2.249322
H	-0.449366	1.859950	-1.255984
H	-1.495470	2.266048	0.094114
H	-4.389414	-1.251011	0.767752
H	-2.542751	-2.222655	1.730121
H	-1.010767	-1.676080	2.380034
H	0.671766	-0.076391	2.005228
H	0.005294	1.549792	1.973343
H	-1.852527	0.447573	2.622393
H	-5.138035	1.376701	-0.590891
H	-6.021553	0.496179	0.637337
H	-4.512528	1.298128	1.052960
H	-4.870601	-0.616663	-2.179290
H	-6.049001	-1.341395	-1.092600
H	-4.570927	-2.210734	-1.490815
H	-2.445999	-3.854928	-0.257845
H	2.465426	-0.700304	0.316605
H	1.244772	3.347963	0.962166
H	4.530073	0.089609	-0.760311
H	3.298293	4.147071	-0.116812
H	1.680362	-3.929333	-0.637790

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C23	1.734883
O2	C6	1.411990
O2	H35	0.963947
N3	C12	1.444065
N3	N4	1.335564
N3	C17	1.334966
N4	C22	1.308956
N5	C22	1.346714
N5	C17	1.311197
C6	C7	1.542853
C6	C12	1.540655
C6	C8	1.539421
C7	C9	1.548997
C7	C11	1.540202
C7	H24	1.095243
C8	C13	1.528072
C8	C10	1.524926
C8	H25	1.095325
C9	C10	1.532644
C9	H27	1.091131
C9	H26	1.089761
C10	H29	1.093351
C10	H28	1.090769
C11	C14	1.528084
C11	C15	1.527683
C11	H30	1.096460
C12	H32	1.091771
C12	H31	1.091152
C13	C16	1.502653
C13	H33	1.093863
C13	H34	1.093318
C14	H37	1.092179
C14	H36	1.091933
C14	H38	1.087508
C15	H39	1.093240
C15	H41	1.092292
C15	H40	1.092146
C16	C18	1.393821
C16	C19	1.391102
C17	H42	1.078923
C18	C20	1.385854
C18	H43	1.084012
C19	C21	1.388111
C19	H44	1.083421
C20	C23	1.386623
C20	H45	1.081849
C21	C23	1.384659
C21	H46	1.081721
C22	H47	1.079179

Solvation input


CPCM Dielectric	-0.02579232Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1400.16874367	Eh
Nuclear Repulsion	2115.93649728	Eh
Electronic Energy	-3516.10524094	Eh
One Electron Energy	-6115.92557101	Eh
Two Electron Energy	2599.82033007	Eh
Potential Energy	-2795.41090063	Eh
Kinetic Energy	1395.24215697	Eh
Virial Ratio	2.00353099
Dispersion correction	-0.027259244	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.06226	43.56330	-1.49896
y	-4.31804	4.40736	0.08932
z	2.84755	-1.60970	1.23785
μ [Debye]			4.94649

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.16874367	Eh
Final Single Point Energy	-1400.19600291
CPCM Dielectric	-0.02579232	Eh
Nuclear Repulsion	2115.93649728	Eh
Dispersion correction	-0.027259244	Eh

Report data

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